3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
2.3622 2.0980 -1.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 0.2145 2.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 -1.0826 -0.4517 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4981 0.6181 -0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3151 -0.8431 0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0564 0.5449 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1284 -1.1741 0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9515 -0.8595 -0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1220 1.0448 0.9092 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6680 -0.1077 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 1.1112 0.7702 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9334 1.4841 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 0.7193 -1.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8116 -1.9615 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 -0.6328 1.3365 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3602 -0.0658 -1.0457 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2034 -0.3205 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 2.0782 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 -1.5420 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4355 1.7114 -1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 -0.0088 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 1.6598 2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 -2.5025 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 0.5449 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 -2.7286 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 1.3593 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2292 -2.1968 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5737 -1.3472 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 2.0098 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4776 -0.5183 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 0.2466 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 1.0500 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 2.4656 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 0.3463 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0815 -2.2358 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -2.8909 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -1.6013 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 0.2936 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 -0.8686 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2320 -0.2278 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7083 3.0925 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1314 2.1327 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9362 -2.1682 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -1.7052 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 2.5156 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9288 0.8233 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 1.0277 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 2.6657 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 1.7205 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -3.0403 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 -2.9496 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0141 2.1579 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 0.1023 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 0.5758 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 0.9751 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8724 -2.3916 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -2.2237 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 -3.7996 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 15 1 0 0 0 0
2 53 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
4.2 InChl
InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18?,19-,20+,21+,22+/m1/s1
4.3 InChlKey
OVXLNQAYPUEDSI-ZBNNHZLTSA-N
4.4 Canonical SMILES
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C
4.5 lsomeric SMILES
CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
